From a051d61e1fe382ff7cead7d4619e38713e1f277e Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 4 Nov 2018 11:24:01 +0000
Subject: [PATCH] Added functionality to support fix modify for fix plumed
---
src/USER-PLUMED/fix_plumed.cpp | 38 ++++++++++++++++++++++++++++++++++
src/USER-PLUMED/fix_plumed.h | 1 +
2 files changed, 39 insertions(+)
diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 8569a1dd4a..57cd2b0fef 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -456,4 +456,42 @@ double FixPlumed::compute_scalar()
return bias;
}
+int FixPlumed::modify_param(int narg, char **arg)
+{
+ if (strcmp(arg[0],"pe") == 0) {
+ if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+ modify->delete_compute(id_pe); delete [] id_pe;
+ int n = strlen(arg[1]) + 1;
+ id_pe = new char[n];
+ strcpy(id_pe,arg[1]);
+
+ int icompute = modify->find_compute(arg[1]);
+ if (icompute < 0) error->all(FLERR,"Could not find fix_modify potential energy ID");
+ c_pe = modify->compute[icompute];
+
+ if (c_pe->peflag == 0)
+ error->all(FLERR,"Fix_modify plmd_pe ID does not compute potential energy");
+ if (c_pe->igroup != 0 && comm->me == 0)
+ error->warning(FLERR,"Potential for fix PLUMED is not for group all");
+
+ return 2;
+
+ } else if (strcmp(arg[0],"press") == 0) {
+ if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+ modify->delete_compute(id_press); delete [] id_press;
+ int n = strlen(arg[1]) + 1;
+ id_press = new char[n];
+ strcpy(id_press,arg[1]);
+
+ int icompute = modify->find_compute(arg[1]);
+ if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
+ c_press = modify->compute[icompute];
+
+ if (c_press->pressflag == 0)
+ error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+
+ return 2;
+ }
+ return 0;
+}
diff --git a/src/USER-PLUMED/fix_plumed.h b/src/USER-PLUMED/fix_plumed.h
index fda14606bf..cd101c3ac5 100644
--- a/src/USER-PLUMED/fix_plumed.h
+++ b/src/USER-PLUMED/fix_plumed.h
@@ -42,6 +42,7 @@ class FixPlumed : public Fix {
void min_post_force(int);
double compute_scalar();
void reset_dt();
+ int modify_param(int narg, char **arg);
private:
--
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